iterations/neb0_image03_iter36_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 16:17:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.658 0.529- 76 1.60 78 1.63 43 1.64 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.100 0.541 0.824- 48 1.67 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.540 0.434- 43 1.64 27 2.35 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.351 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.350 0.464 0.563- 23 2.38 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.598 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.358 0.594 0.520- 11 1.64 26 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.035 0.623 0.732- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.622 0.522- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.447 0.726 0.646- 74 1.08
74 0.453 0.684 0.642- 73 1.08 11 1.67 42 1.68
75 0.800 0.675 0.721- 42 1.61
76 0.363 0.679 0.392- 11 1.60
77 0.558 0.680 0.879- 42 1.60
78 0.125 0.668 0.552- 11 1.63
79 0.446 0.785 0.649-
80 0.574 0.765 0.519-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848346650 0.307128210 0.063009110
0.848740460 0.385136780 0.444597840
0.098306430 0.307013510 0.192888350
0.098509750 0.383138840 0.317886270
0.855710280 0.541329170 0.436513680
0.103983740 0.537531860 0.307788640
0.848960610 0.458417460 0.065380860
0.844953780 0.229321690 0.442140740
0.099583700 0.458361070 0.192923690
0.094819610 0.228576410 0.313957380
0.331971050 0.657740540 0.528973960
0.848779680 0.307682800 0.564582590
0.849079030 0.383614130 0.939007190
0.098698560 0.308114370 0.693770080
0.099470570 0.386255890 0.812577090
0.849015790 0.537314010 0.948838100
0.099574580 0.541463540 0.823503140
0.850118050 0.464040470 0.561996100
0.844999510 0.228522610 0.942669270
0.099085830 0.465205600 0.693119140
0.095041070 0.229392300 0.814898770
0.348378800 0.307107250 0.063054100
0.349008720 0.385031490 0.444194780
0.598392760 0.307128950 0.192835130
0.599201900 0.383166720 0.317912430
0.354643080 0.540328580 0.434335750
0.605604970 0.538568070 0.309077870
0.350612180 0.458328010 0.066489890
0.344940940 0.229084010 0.441983200
0.600543110 0.458928190 0.194735040
0.594982990 0.228706110 0.313944530
0.348463320 0.307496270 0.564447290
0.349557090 0.383716370 0.939504800
0.598573660 0.307896600 0.693444590
0.599223000 0.385891550 0.812252960
0.348379380 0.536789440 0.950669750
0.596930370 0.539966000 0.823162950
0.349530740 0.463968730 0.562579900
0.344963500 0.228498240 0.942774030
0.600023680 0.464391580 0.692457880
0.594941460 0.229260460 0.814873390
0.597901740 0.659439600 0.742731820
0.357977820 0.593732210 0.520146260
0.111734930 0.589593520 0.211482470
0.333926690 0.177826010 0.541172920
0.083651500 0.176906950 0.215927380
0.362462130 0.588724000 0.046620180
0.128221140 0.599331570 0.753321630
0.333760000 0.176951740 0.041121320
0.083954910 0.178591470 0.714471800
0.853146280 0.594200240 0.526050710
0.614283480 0.589877710 0.211073630
0.833791310 0.178118710 0.541469970
0.583953600 0.177058140 0.215864780
0.861890820 0.589434660 0.044622590
0.594531410 0.594792140 0.742763460
0.833908730 0.176992930 0.041053400
0.583820610 0.178366810 0.714683850
0.012001860 0.593497450 0.151135420
0.933086990 0.174763850 0.601588450
0.182720320 0.173351190 0.155851790
0.262344040 0.593595500 0.106104850
0.034676310 0.623259770 0.731668930
0.932900430 0.173456060 0.101219270
0.183429240 0.175030970 0.654571790
0.943713110 0.621550760 0.521878090
0.513399640 0.593884700 0.151590220
0.433122140 0.174438670 0.601335620
0.682940050 0.173497330 0.155718200
0.762273720 0.593965770 0.104970710
0.432826930 0.173438090 0.101215740
0.683224760 0.174933170 0.654670710
0.446964180 0.726371480 0.645856650
0.453319130 0.683795080 0.641729000
0.800037570 0.674829370 0.721226510
0.362500710 0.679037990 0.392059850
0.558442930 0.680435980 0.879127910
0.124991050 0.668362480 0.552049950
0.445525190 0.784538600 0.649228970
0.574040890 0.764907780 0.519122300
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84834665 0.30712821 0.06300911
0.84874046 0.38513678 0.44459784
0.09830643 0.30701351 0.19288835
0.09850975 0.38313884 0.31788627
0.85571028 0.54132917 0.43651368
0.10398374 0.53753186 0.30778864
0.84896061 0.45841746 0.06538086
0.84495378 0.22932169 0.44214074
0.09958370 0.45836107 0.19292369
0.09481961 0.22857641 0.31395738
0.33197105 0.65774054 0.52897396
0.84877968 0.30768280 0.56458259
0.84907903 0.38361413 0.93900719
0.09869856 0.30811437 0.69377008
0.09947057 0.38625589 0.81257709
0.84901579 0.53731401 0.94883810
0.09957458 0.54146354 0.82350314
0.85011805 0.46404047 0.56199610
0.84499951 0.22852261 0.94266927
0.09908583 0.46520560 0.69311914
0.09504107 0.22939230 0.81489877
0.34837880 0.30710725 0.06305410
0.34900872 0.38503149 0.44419478
0.59839276 0.30712895 0.19283513
0.59920190 0.38316672 0.31791243
0.35464308 0.54032858 0.43433575
0.60560497 0.53856807 0.30907787
0.35061218 0.45832801 0.06648989
0.34494094 0.22908401 0.44198320
0.60054311 0.45892819 0.19473504
0.59498299 0.22870611 0.31394453
0.34846332 0.30749627 0.56444729
0.34955709 0.38371637 0.93950480
0.59857366 0.30789660 0.69344459
0.59922300 0.38589155 0.81225296
0.34837938 0.53678944 0.95066975
0.59693037 0.53996600 0.82316295
0.34953074 0.46396873 0.56257990
0.34496350 0.22849824 0.94277403
0.60002368 0.46439158 0.69245788
0.59494146 0.22926046 0.81487339
0.59790174 0.65943960 0.74273182
0.35797782 0.59373221 0.52014626
0.11173493 0.58959352 0.21148247
0.33392669 0.17782601 0.54117292
0.08365150 0.17690695 0.21592738
0.36246213 0.58872400 0.04662018
0.12822114 0.59933157 0.75332163
0.33376000 0.17695174 0.04112132
0.08395491 0.17859147 0.71447180
0.85314628 0.59420024 0.52605071
0.61428348 0.58987771 0.21107363
0.83379131 0.17811871 0.54146997
0.58395360 0.17705814 0.21586478
0.86189082 0.58943466 0.04462259
0.59453141 0.59479214 0.74276346
0.83390873 0.17699293 0.04105340
0.58382061 0.17836681 0.71468385
0.01200186 0.59349745 0.15113542
0.93308699 0.17476385 0.60158845
0.18272032 0.17335119 0.15585179
0.26234404 0.59359550 0.10610485
0.03467631 0.62325977 0.73166893
0.93290043 0.17345606 0.10121927
0.18342924 0.17503097 0.65457179
0.94371311 0.62155076 0.52187809
0.51339964 0.59388470 0.15159022
0.43312214 0.17443867 0.60133562
0.68294005 0.17349733 0.15571820
0.76227372 0.59396577 0.10497071
0.43282693 0.17343809 0.10121574
0.68322476 0.17493317 0.65467071
0.44696418 0.72637148 0.64585665
0.45331913 0.68379508 0.64172900
0.80003757 0.67482937 0.72122651
0.36250071 0.67903799 0.39205985
0.55844293 0.68043598 0.87912791
0.12499105 0.66836248 0.55204995
0.44552519 0.78453860 0.64922897
0.57404089 0.76490778 0.51912230
position of ions in cartesian coordinates (Angst):
6.50096521 7.77839047 0.68284611
6.50398302 9.75405112 4.81822239
0.75333200 7.77548556 2.09038120
0.75489007 9.70345089 3.44501616
6.55739345 13.70981083 4.73061224
0.79683780 13.61363939 3.33558552
6.50567005 11.60997228 0.70854938
6.47496531 5.80784699 4.79159416
0.76311985 11.60854413 2.09076419
0.72661215 5.78897187 3.40243776
2.54392735 16.65806846 5.73262834
6.50428357 7.79243613 6.11852832
6.50657751 9.71548818 10.17626506
0.75633694 7.80336616 7.51856674
0.76225292 9.78239392 8.80610919
6.50609290 13.60812208 10.28280519
0.76304996 13.71321391 8.92451764
6.51453963 11.75238175 6.09049785
6.47531575 5.78760933 10.21595197
0.75930462 11.78189007 7.51151233
0.72830922 5.80963527 8.83126984
2.66966158 7.77785963 0.68333368
2.67448872 9.75138452 4.81385432
4.58554356 7.77840921 2.08980444
4.59174408 9.70415698 3.44529966
2.71766539 13.68446968 4.70700945
4.64081145 13.63988265 3.34955724
2.68677620 11.60770685 0.72056823
2.64331692 5.80182745 4.78988685
4.60202191 11.62290713 2.11039426
4.55941415 5.79225668 3.40229850
2.67030927 7.78771203 6.11706204
2.67869094 9.71807753 10.18165779
4.58692981 7.79785087 7.51503932
4.59190577 9.77316657 8.80259651
2.66966603 13.59483672 10.30265525
4.57433712 13.67528691 8.92083091
2.67848901 11.75056485 6.09682465
2.64348980 5.78699213 10.21708728
4.59804146 11.76127403 7.50434608
4.55909590 5.80629626 8.83099479
4.58178082 16.70109920 8.04917784
2.74321983 15.03698070 5.63696026
0.85623594 14.93216341 2.29189051
2.55891362 4.50365709 5.86483164
0.64102981 4.48038080 2.34006116
2.77758355 14.91014177 0.50523501
0.98257142 15.17879121 8.16394237
2.55763626 4.48151516 0.44564244
0.64335487 4.52304329 7.74291666
6.53774526 15.04883412 5.70094832
4.70731574 14.93936086 2.28745981
6.38942619 4.51107007 5.86805085
4.47489483 4.48420987 2.33938275
6.60475554 14.92814009 0.48358661
4.55595365 15.06382470 8.04952073
6.39032599 4.48255834 0.44490637
4.47387572 4.51735350 7.74521470
0.09197145 15.03103512 1.63789384
7.15033891 4.42610422 6.51957045
1.40020408 4.39032691 1.68900637
2.01036861 15.03351835 1.14988585
0.26572803 15.78480159 7.92928643
7.14890929 4.39298287 1.09693955
1.40563661 4.43286935 7.09376468
7.23176793 15.74151886 5.65572855
3.93423278 15.04084269 1.64282263
3.31905827 4.41786864 6.51683046
5.23343790 4.39402808 1.68755862
5.84137974 15.04289588 1.13759488
3.31679605 4.39252775 1.09690129
5.23561966 4.43039245 7.09483670
3.42513121 18.39622938 6.99931644
3.47382983 17.31793096 6.95458402
6.13076790 17.09086359 7.81611921
2.77787919 17.19745194 4.24885453
4.27940402 17.23285772 9.52733773
0.95781892 16.92708184 5.98270884
3.41410408 19.86938149 7.03586315
4.39893274 19.37220742 5.62586334
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098657E+04 (-0.1159965E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -36651.53897191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77621131
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01257173
eigenvalues EBANDS = -528.38869738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.65658652 eV
energy without entropy = 2098.64401479 energy(sigma->0) = 2098.65239595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237613E+04 (-0.2147906E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -36651.53897191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77621131
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00735684
eigenvalues EBANDS = -2765.99677077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.95670176 eV
energy without entropy = -138.96405860 energy(sigma->0) = -138.95915404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3250827E+03 (-0.3196535E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -36651.53897191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77621131
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03192890
eigenvalues EBANDS = -3091.04022991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.03944663 eV
energy without entropy = -464.00751774 energy(sigma->0) = -464.02880367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1304820E+02 (-0.1299901E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -36651.53897191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77621131
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03057373
eigenvalues EBANDS = -3104.08978816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.08764971 eV
energy without entropy = -477.05707598 energy(sigma->0) = -477.07745847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4647151E+00 (-0.4644945E+00)
number of electron 325.9999987 magnetization
augmentation part 12.3261878 magnetization
Broyden mixing:
rms(total) = 0.43232E+01 rms(broyden)= 0.43201E+01
rms(prec ) = 0.45248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -36651.53897191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77621131
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03070621
eigenvalues EBANDS = -3104.55437078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.55236482 eV
energy without entropy = -477.52165861 energy(sigma->0) = -477.54212942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2502040E+02 (-0.1470224E+02)
number of electron 325.9999933 magnetization
augmentation part 7.9068486 magnetization
Broyden mixing:
rms(total) = 0.41978E+01 rms(broyden)= 0.41956E+01
rms(prec ) = 0.46051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5250
0.5250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37042.21575766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86578103
PAW double counting = 19949.95684596 -19281.44897490
entropy T*S EENTRO = 0.01947729
eigenvalues EBANDS = -2709.29932675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.53196095 eV
energy without entropy = -452.55143823 energy(sigma->0) = -452.53845337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1466552E+01 (-0.1288155E+02)
number of electron 326.0000010 magnetization
augmentation part 9.6006002 magnetization
Broyden mixing:
rms(total) = 0.21864E+01 rms(broyden)= 0.21833E+01
rms(prec ) = 0.23222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
1.1574 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37076.31836958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46010201
PAW double counting = 23453.56994641 -22783.18300908
entropy T*S EENTRO = -0.02287323
eigenvalues EBANDS = -2677.09430341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.99851279 eV
energy without entropy = -453.97563957 energy(sigma->0) = -453.99088838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6463715E+01 (-0.9671533E+00)
number of electron 326.0000008 magnetization
augmentation part 9.6454543 magnetization
Broyden mixing:
rms(total) = 0.13654E+01 rms(broyden)= 0.13652E+01
rms(prec ) = 0.14991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
0.3968 0.9538 1.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37125.04281533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26897247
PAW double counting = 29001.98697318 -28332.53318979
entropy T*S EENTRO = -0.01361969
eigenvalues EBANDS = -2625.79111263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.53479771 eV
energy without entropy = -447.52117802 energy(sigma->0) = -447.53025782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.6807823E+00 (-0.1580257E+01)
number of electron 325.9999958 magnetization
augmentation part 8.8279818 magnetization
Broyden mixing:
rms(total) = 0.11990E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.12549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
1.9744 0.9673 0.3874 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37152.18616352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57838970
PAW double counting = 34834.43918062 -34166.14487973
entropy T*S EENTRO = 0.02101346
eigenvalues EBANDS = -2603.15155007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.85401545 eV
energy without entropy = -446.87502891 energy(sigma->0) = -446.86101993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8175449E+00 (-0.4067897E+00)
number of electron 325.9999954 magnetization
augmentation part 8.8239896 magnetization
Broyden mixing:
rms(total) = 0.10794E+01 rms(broyden)= 0.10786E+01
rms(prec ) = 0.11318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
1.9197 0.9665 0.3957 0.4532 0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37153.47310147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57834604
PAW double counting = 34907.56850551 -34239.02224962
entropy T*S EENTRO = 0.03393903
eigenvalues EBANDS = -2601.31190411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03647053 eV
energy without entropy = -446.07040956 energy(sigma->0) = -446.04778354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5442062E+00 (-0.3536320E-01)
number of electron 325.9999959 magnetization
augmentation part 8.8563956 magnetization
Broyden mixing:
rms(total) = 0.96063E+00 rms(broyden)= 0.96031E+00
rms(prec ) = 0.10156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
1.6866 1.0748 1.0748 0.9297 0.3973 0.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37151.98624548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40046557
PAW double counting = 34572.46740631 -33903.65235086
entropy T*S EENTRO = 0.01830881
eigenvalues EBANDS = -2602.32984279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49226435 eV
energy without entropy = -445.51057317 energy(sigma->0) = -445.49836729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1308767E+01 (-0.2168042E+00)
number of electron 325.9999993 magnetization
augmentation part 9.4499771 magnetization
Broyden mixing:
rms(total) = 0.65535E+00 rms(broyden)= 0.64512E+00
rms(prec ) = 0.72053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
2.2518 1.0292 1.0292 0.8501 0.8501 0.3840 0.3840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37152.82915412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.61853417
PAW double counting = 33499.10551396 -32829.58673825
entropy T*S EENTRO = -0.06726293
eigenvalues EBANDS = -2600.01438442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18349750 eV
energy without entropy = -444.11623457 energy(sigma->0) = -444.16107653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1611119E+00 (-0.4808931E+00)
number of electron 325.9999956 magnetization
augmentation part 8.9364627 magnetization
Broyden mixing:
rms(total) = 0.54390E+00 rms(broyden)= 0.53485E+00
rms(prec ) = 0.59126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
2.3156 1.0612 1.0612 0.7515 0.7515 0.4623 0.3936 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37156.15463658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01594528
PAW double counting = 34576.96317600 -33907.52730908
entropy T*S EENTRO = 0.02052177
eigenvalues EBANDS = -2598.25230088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34460941 eV
energy without entropy = -444.36513118 energy(sigma->0) = -444.35145000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2676525E+00 (-0.9041983E-01)
number of electron 325.9999969 magnetization
augmentation part 9.1077746 magnetization
Broyden mixing:
rms(total) = 0.14130E+00 rms(broyden)= 0.13936E+00
rms(prec ) = 0.14860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
2.3296 1.1892 1.1892 1.0121 0.6442 0.6442 0.5313 0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37158.93875268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94443192
PAW double counting = 34464.63797676 -33795.11859931
entropy T*S EENTRO = -0.02243517
eigenvalues EBANDS = -2595.16957256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07695695 eV
energy without entropy = -444.05452178 energy(sigma->0) = -444.06947856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2384445E-01 (-0.4984763E-02)
number of electron 325.9999972 magnetization
augmentation part 9.1615510 magnetization
Broyden mixing:
rms(total) = 0.97823E-01 rms(broyden)= 0.96902E-01
rms(prec ) = 0.99523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
2.3538 1.6070 1.6070 0.8180 0.8180 0.7167 0.7167 0.6181 0.3732 0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37160.86192760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96109198
PAW double counting = 34586.78284957 -33917.24382762
entropy T*S EENTRO = -0.03732403
eigenvalues EBANDS = -2593.29165778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10080140 eV
energy without entropy = -444.06347736 energy(sigma->0) = -444.08836005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3483874E-01 (-0.1953338E-02)
number of electron 325.9999979 magnetization
augmentation part 9.2606765 magnetization
Broyden mixing:
rms(total) = 0.24505E+00 rms(broyden)= 0.24343E+00
rms(prec ) = 0.26863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
2.3387 1.5725 1.5725 1.0774 1.0774 1.0711 0.6429 0.6429 0.4799 0.3701
0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37166.32656762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10434246
PAW double counting = 34742.42582000 -34072.88064634
entropy T*S EENTRO = -0.06554368
eigenvalues EBANDS = -2587.98303906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13564014 eV
energy without entropy = -444.07009646 energy(sigma->0) = -444.11379225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2346986E-01 (-0.1674949E-02)
number of electron 325.9999969 magnetization
augmentation part 9.1202022 magnetization
Broyden mixing:
rms(total) = 0.96695E-01 rms(broyden)= 0.92536E-01
rms(prec ) = 0.10195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
2.3761 1.5980 1.5980 1.1931 1.1931 0.9113 0.9113 0.6269 0.6269 0.4705
0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37167.47391654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23386459
PAW double counting = 34820.60782673 -34151.07413886
entropy T*S EENTRO = -0.02334241
eigenvalues EBANDS = -2586.97245788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11217027 eV
energy without entropy = -444.08882787 energy(sigma->0) = -444.10438947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8478896E-02 (-0.7057590E-03)
number of electron 325.9999973 magnetization
augmentation part 9.1843725 magnetization
Broyden mixing:
rms(total) = 0.60292E-01 rms(broyden)= 0.59567E-01
rms(prec ) = 0.65613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
2.5820 1.9100 1.9100 1.2241 1.2241 0.9077 0.9077 0.8028 0.6206 0.6206
0.4694 0.3696 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37168.55207664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23937793
PAW double counting = 34793.80692381 -34124.25378617
entropy T*S EENTRO = -0.04634732
eigenvalues EBANDS = -2585.90473487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12064917 eV
energy without entropy = -444.07430185 energy(sigma->0) = -444.10520006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2773218E-02 (-0.4852781E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1363938 magnetization
Broyden mixing:
rms(total) = 0.48780E-01 rms(broyden)= 0.47986E-01
rms(prec ) = 0.53171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
2.9408 2.3399 1.3021 1.3021 1.2046 1.2046 0.8827 0.7751 0.7751 0.6323
0.6323 0.4625 0.3694 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37170.09573683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32965639
PAW double counting = 34839.91892626 -34170.37681574
entropy T*S EENTRO = -0.03010864
eigenvalues EBANDS = -2584.45933792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12342239 eV
energy without entropy = -444.09331375 energy(sigma->0) = -444.11338618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5255506E-03 (-0.1890629E-03)
number of electron 325.9999972 magnetization
augmentation part 9.1593037 magnetization
Broyden mixing:
rms(total) = 0.90723E-02 rms(broyden)= 0.81392E-02
rms(prec ) = 0.98574E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
2.6242 2.4758 1.3826 1.3826 1.2113 1.2113 0.6305 0.6305 0.8255 0.8255
0.7922 0.7922 0.4637 0.3695 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37171.15069404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33739601
PAW double counting = 34852.50551847 -34182.96259661
entropy T*S EENTRO = -0.03915269
eigenvalues EBANDS = -2583.40441317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12394794 eV
energy without entropy = -444.08479525 energy(sigma->0) = -444.11089704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1607938E-02 (-0.1004522E-03)
number of electron 325.9999973 magnetization
augmentation part 9.1721890 magnetization
Broyden mixing:
rms(total) = 0.29827E-01 rms(broyden)= 0.29667E-01
rms(prec ) = 0.33302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0409
2.7790 2.1137 1.4040 1.4040 1.3012 1.3012 0.8957 0.8957 0.6334 0.6334
0.7350 0.7350 0.3695 0.3695 0.4623 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37171.05396311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31861978
PAW double counting = 34834.62441631 -34165.07937129
entropy T*S EENTRO = -0.04268717
eigenvalues EBANDS = -2583.48256448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12555588 eV
energy without entropy = -444.08286871 energy(sigma->0) = -444.11132682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3265813E-03 (-0.2031159E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1584136 magnetization
Broyden mixing:
rms(total) = 0.45514E-02 rms(broyden)= 0.37716E-02
rms(prec ) = 0.47262E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
3.5324 2.4794 2.2203 1.3244 1.3244 1.0529 1.0529 1.0744 0.8489 0.8489
0.6338 0.6338 0.6943 0.6943 0.3695 0.3695 0.4643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37171.54738281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34000727
PAW double counting = 34843.80320690 -34174.26497647
entropy T*S EENTRO = -0.03786423
eigenvalues EBANDS = -2583.00886719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12588246 eV
energy without entropy = -444.08801823 energy(sigma->0) = -444.11326105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2455315E-02 (-0.6478956E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1616802 magnetization
Broyden mixing:
rms(total) = 0.10774E-01 rms(broyden)= 0.10758E-01
rms(prec ) = 0.12028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
3.7416 2.7325 2.1524 1.2836 1.2836 1.0817 1.0817 1.0807 0.9176 0.7975
0.7975 0.6335 0.6335 0.6850 0.6850 0.3695 0.3695 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.50596805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35677442
PAW double counting = 34840.69567884 -34171.15885887
entropy T*S EENTRO = -0.03955480
eigenvalues EBANDS = -2582.06640339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12833777 eV
energy without entropy = -444.08878297 energy(sigma->0) = -444.11515284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3991897E-03 (-0.1416326E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1578937 magnetization
Broyden mixing:
rms(total) = 0.31455E-02 rms(broyden)= 0.30009E-02
rms(prec ) = 0.32274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
4.2247 2.6088 2.3502 1.3914 1.3914 1.1118 1.1118 0.8447 0.8447 0.9209
0.9209 0.6332 0.6332 0.7956 0.6639 0.6639 0.3695 0.3695 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.59330815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35215521
PAW double counting = 34837.12051652 -34167.58318602
entropy T*S EENTRO = -0.03792189
eigenvalues EBANDS = -2581.97698671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12873696 eV
energy without entropy = -444.09081507 energy(sigma->0) = -444.11609633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3444941E-03 (-0.6496086E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1561794 magnetization
Broyden mixing:
rms(total) = 0.44238E-02 rms(broyden)= 0.43734E-02
rms(prec ) = 0.47897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
4.5294 2.5033 2.5033 1.5615 1.5615 1.0024 1.0024 1.0896 1.0896 0.8687
0.8687 0.9342 0.9342 0.6335 0.6335 0.6480 0.6480 0.3695 0.3695 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.69661585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35368627
PAW double counting = 34838.79451408 -34169.25806067
entropy T*S EENTRO = -0.03714257
eigenvalues EBANDS = -2581.87545679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12908146 eV
energy without entropy = -444.09193888 energy(sigma->0) = -444.11670060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2424909E-03 (-0.4421853E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1538594 magnetization
Broyden mixing:
rms(total) = 0.93664E-02 rms(broyden)= 0.93406E-02
rms(prec ) = 0.10330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
5.5128 2.6646 2.2375 2.0582 1.3919 1.3126 1.3126 0.9929 0.9929 0.9109
0.9109 0.8950 0.8950 0.6337 0.6337 0.8183 0.6677 0.6677 0.3695 0.3695
0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.73642829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35207664
PAW double counting = 34839.85145095 -34170.31452607
entropy T*S EENTRO = -0.03622658
eigenvalues EBANDS = -2581.83566469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12932395 eV
energy without entropy = -444.09309737 energy(sigma->0) = -444.11724842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.6224202E-04 (-0.1329726E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1554881 magnetization
Broyden mixing:
rms(total) = 0.58411E-02 rms(broyden)= 0.58370E-02
rms(prec ) = 0.64501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
6.6280 2.8816 2.3257 2.3257 1.2824 1.2824 1.0191 1.0191 1.0920 1.0920
1.0366 1.0366 0.8786 0.8786 0.6335 0.6335 0.8456 0.6546 0.6546 0.3695
0.3695 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.78357765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34926060
PAW double counting = 34838.56065762 -34169.02269539
entropy T*S EENTRO = -0.03681014
eigenvalues EBANDS = -2581.78621531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12938619 eV
energy without entropy = -444.09257605 energy(sigma->0) = -444.11711614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.6928221E-04 (-0.1830605E-05)
number of electron 325.9999972 magnetization
augmentation part 9.1570674 magnetization
Broyden mixing:
rms(total) = 0.23719E-02 rms(broyden)= 0.23396E-02
rms(prec ) = 0.25861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
6.6805 2.9071 2.3004 2.3004 1.2897 1.2897 1.0208 1.0208 1.1171 1.0595
1.0595 0.9631 0.8479 0.8479 0.6334 0.6334 0.8075 0.6410 0.6410 0.3695
0.3695 0.4645 0.4992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.80544392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34747190
PAW double counting = 34837.85674682 -34168.31791611
entropy T*S EENTRO = -0.03737259
eigenvalues EBANDS = -2581.76293565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12945547 eV
energy without entropy = -444.09208288 energy(sigma->0) = -444.11699794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3157237E-04 (-0.3995528E-06)
number of electron 325.9999972 magnetization
augmentation part 9.1573774 magnetization
Broyden mixing:
rms(total) = 0.15913E-02 rms(broyden)= 0.15836E-02
rms(prec ) = 0.17497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
6.7616 2.9162 2.3252 2.2466 1.2605 1.2605 0.9453 0.9453 1.1973 0.9528
0.9528 1.0485 1.0485 0.6336 0.6336 0.8612 0.8612 0.9204 0.9204 0.3695
0.3695 0.6575 0.6575 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.81553482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34756005
PAW double counting = 34837.87856579 -34168.33971343
entropy T*S EENTRO = -0.03749900
eigenvalues EBANDS = -2581.75285971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12948704 eV
energy without entropy = -444.09198804 energy(sigma->0) = -444.11698738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2151588E-04 (-0.2493598E-06)
number of electron 325.9999972 magnetization
augmentation part 9.1579579 magnetization
Broyden mixing:
rms(total) = 0.33916E-03 rms(broyden)= 0.28786E-03
rms(prec ) = 0.32438E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
7.0890 3.0094 2.5908 2.0267 1.5666 1.5666 1.3924 1.3924 1.0316 1.0316
0.9519 0.9519 0.9349 0.9349 0.8231 0.8231 0.6335 0.6335 0.8532 0.8532
0.6632 0.6632 0.3695 0.3695 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.83341307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34765478
PAW double counting = 34838.02380755 -34168.48493717
entropy T*S EENTRO = -0.03773654
eigenvalues EBANDS = -2581.73487820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12950856 eV
energy without entropy = -444.09177202 energy(sigma->0) = -444.11692971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3091713E-04 (-0.3282127E-06)
number of electron 325.9999972 magnetization
augmentation part 9.1577747 magnetization
Broyden mixing:
rms(total) = 0.54245E-03 rms(broyden)= 0.54214E-03
rms(prec ) = 0.59369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
7.2024 3.0715 2.6488 2.1627 1.6085 1.6085 1.3844 1.3844 1.0013 1.0013
0.9416 0.9416 0.9701 0.9701 0.9175 0.9175 0.6335 0.6335 0.9636 0.3695
0.3695 0.4644 0.7485 0.7485 0.6595 0.6595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.84561585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34757573
PAW double counting = 34838.25544194 -34168.71658368
entropy T*S EENTRO = -0.03767319
eigenvalues EBANDS = -2581.72267850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12953948 eV
energy without entropy = -444.09186629 energy(sigma->0) = -444.11698175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9875355E-05 (-0.9422982E-07)
number of electron 325.9999972 magnetization
augmentation part 9.1577747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.70811988
-Hartree energ DENC = -37172.84894205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34727538
PAW double counting = 34837.99280342 -34168.45390930
entropy T*S EENTRO = -0.03775296
eigenvalues EBANDS = -2581.71901793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12954935 eV
energy without entropy = -444.09179639 energy(sigma->0) = -444.11696503
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7495 2 -89.7831 3 -89.7493 4 -89.7505 5 -89.8809
6 -89.8982 7 -89.6182 8 -90.0953 9 -89.6174 10 -90.0880
11 -90.3494 12 -89.7230 13 -89.7549 14 -89.7329 15 -89.8100
16 -89.8761 17 -89.8814 18 -89.7303 19 -90.0840 20 -89.7494
21 -90.0960 22 -89.7479 23 -89.7965 24 -89.7503 25 -89.7499
26 -89.9860 27 -89.8842 28 -89.5878 29 -90.0991 30 -89.6152
31 -90.0880 32 -89.7277 33 -89.7547 34 -89.7287 35 -89.8007
36 -89.8217 37 -89.9573 38 -89.7573 39 -90.0847 40 -89.7584
41 -90.0945 42 -90.2319 43 -76.5237 44 -76.6865 45 -76.8792
46 -76.8802 47 -76.6096 48 -76.3679 49 -76.8809 50 -76.8829
51 -76.3762 52 -76.6532 53 -76.8732 54 -76.8785 55 -76.6574
56 -76.4696 57 -76.8796 58 -76.8759 59 -39.8800 60 -40.1839
61 -40.2158 62 -39.8236 63 -40.3516 64 -40.2122 65 -40.1894
66 -40.1804 67 -39.8103 68 -40.1914 69 -40.2129 70 -39.8237
71 -40.2155 72 -40.1829 73 -37.6122 74 -67.8789 75 -80.5595
76 -80.3788 77 -80.3340 78 -80.9296 79 -79.1663 80 -78.7294
E-fermi : -0.7916 XC(G=0): -5.5509 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1623 2.00000
2 -24.8888 2.00000
3 -24.4606 2.00000
4 -24.3255 2.00000
5 -22.7596 2.00000
6 -21.6199 2.00000
7 -21.5764 2.00000
8 -21.4657 2.00000
9 -21.0876 2.00000
10 -21.0871 2.00000
11 -21.0845 2.00000
12 -21.0830 2.00000
13 -20.8939 2.00000
14 -20.8587 2.00000
15 -20.7043 2.00000
16 -20.6473 2.00000
17 -20.6470 2.00000
18 -20.6190 2.00000
19 -20.5999 2.00000
20 -20.5867 2.00000
21 -20.5136 2.00000
22 -20.3094 2.00000
23 -15.9518 2.00000
24 -12.2592 2.00000
25 -11.5812 2.00000
26 -11.2644 2.00000
27 -11.1815 2.00000
28 -10.8474 2.00000
29 -10.8336 2.00000
30 -10.6284 2.00000
31 -10.5227 2.00000
32 -10.3351 2.00000
33 -10.3105 2.00000
34 -10.2138 2.00000
35 -10.2009 2.00000
36 -10.1151 2.00000
37 -10.0906 2.00000
38 -9.9811 2.00000
39 -9.9449 2.00000
40 -9.9351 2.00000
41 -9.6177 2.00000
42 -9.5759 2.00000
43 -9.5395 2.00000
44 -9.5201 2.00000
45 -9.3948 2.00000
46 -9.2547 2.00000
47 -9.1728 2.00000
48 -9.0669 2.00000
49 -8.9798 2.00000
50 -8.7750 2.00000
51 -8.7387 2.00000
52 -8.6015 2.00000
53 -8.5687 2.00000
54 -8.3647 2.00000
55 -8.2297 2.00000
56 -8.0317 2.00000
57 -7.9601 2.00000
58 -7.8473 2.00000
59 -7.7063 2.00000
60 -7.6879 2.00000
61 -7.5816 2.00000
62 -7.5414 2.00000
63 -7.4767 2.00000
64 -7.4388 2.00000
65 -7.0408 2.00000
66 -6.9682 2.00000
67 -6.9481 2.00000
68 -6.8937 2.00000
69 -6.8611 2.00000
70 -6.8025 2.00000
71 -6.7782 2.00000
72 -6.7280 2.00000
73 -6.6747 2.00000
74 -6.6544 2.00000
75 -6.5789 2.00000
76 -6.5421 2.00000
77 -6.4161 2.00000
78 -6.2698 2.00000
79 -6.1984 2.00000
80 -6.1398 2.00000
81 -5.8965 2.00000
82 -5.7499 2.00000
83 -5.7024 2.00000
84 -5.6298 2.00000
85 -5.6245 2.00000
86 -5.6074 2.00000
87 -5.5351 2.00000
88 -5.5154 2.00000
89 -5.4650 2.00000
90 -5.3797 2.00000
91 -5.2694 2.00000
92 -5.2245 2.00000
93 -5.1136 2.00000
94 -5.0910 2.00000
95 -5.0120 2.00000
96 -4.9568 2.00000
97 -4.9066 2.00000
98 -4.9030 2.00000
99 -4.8694 2.00000
100 -4.8121 2.00000
101 -4.7550 2.00000
102 -4.6620 2.00000
103 -4.6484 2.00000
104 -4.6024 2.00000
105 -4.5911 2.00000
106 -4.5601 2.00000
107 -4.5411 2.00000
108 -4.5326 2.00000
109 -4.4667 2.00000
110 -4.4166 2.00000
111 -4.3941 2.00000
112 -4.3694 2.00000
113 -4.3317 2.00000
114 -4.2943 2.00000
115 -4.2877 2.00000
116 -4.2692 2.00000
117 -4.1161 2.00000
118 -4.0971 2.00000
119 -4.0146 2.00000
120 -4.0077 2.00000
121 -3.9709 2.00000
122 -3.9488 2.00000
123 -3.8898 2.00000
124 -3.6561 2.00000
125 -3.6269 2.00000
126 -3.6145 2.00000
127 -3.5971 2.00000
128 -3.4953 2.00000
129 -3.4384 2.00000
130 -3.3902 2.00000
131 -3.3767 2.00000
132 -3.3449 2.00000
133 -3.3392 2.00000
134 -3.2807 2.00000
135 -3.0962 2.00000
136 -3.0557 2.00000
137 -2.9333 2.00000
138 -2.5490 2.00000
139 -2.5302 2.00000
140 -2.4487 2.00000
141 -2.3599 2.00000
142 -2.3333 2.00000
143 -2.2329 2.00000
144 -2.2261 2.00000
145 -2.2149 2.00000
146 -2.1889 2.00000
147 -2.1477 2.00000
148 -2.1367 2.00000
149 -2.1205 2.00000
150 -2.0658 2.00000
151 -2.0097 2.00000
152 -1.9653 2.00000
153 -1.8612 2.00000
154 -1.8531 2.00000
155 -1.8446 2.00000
156 -1.7104 2.00000
157 -1.6606 2.00000
158 -1.5537 2.00000
159 -1.4915 2.00001
160 -1.3529 2.00053
161 -1.1031 2.05006
162 -0.8812 1.68075
163 -0.7457 0.62317
164 -0.5579 -0.06986
165 0.4072 -0.00000
166 0.7255 -0.00000
167 0.7314 -0.00000
168 0.8001 -0.00000
169 0.8066 -0.00000
170 0.8121 -0.00000
171 0.9834 -0.00000
172 1.0080 -0.00000
173 1.0455 -0.00000
174 1.0969 -0.00000
175 1.1572 -0.00000
176 1.3004 -0.00000
177 1.3175 -0.00000
178 1.4657 -0.00000
179 1.6475 -0.00000
180 1.6816 -0.00000
181 1.7916 -0.00000
182 1.7991 -0.00000
183 2.1625 -0.00000
184 2.1699 -0.00000
185 2.2402 -0.00000
186 2.3210 -0.00000
187 2.3353 -0.00000
188 2.3725 -0.00000
189 2.4905 -0.00000
190 2.5398 -0.00000
191 2.5617 -0.00000
192 2.5825 -0.00000
193 2.6151 -0.00000
194 2.6475 -0.00000
195 2.6676 -0.00000
196 2.9043 -0.00000
197 2.9097 -0.00000
198 2.9720 -0.00000
199 3.0808 -0.00000
200 3.2432 -0.00000
201 3.2725 -0.00000
202 3.2757 -0.00000
203 3.2902 -0.00000
204 3.3042 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1613 2.00000
2 -24.8887 2.00000
3 -24.4599 2.00000
4 -24.3250 2.00000
5 -22.7593 2.00000
6 -21.4631 2.00000
7 -21.4602 2.00000
8 -21.4296 2.00000
9 -21.4271 2.00000
10 -21.3034 2.00000
11 -21.2801 2.00000
12 -20.7686 2.00000
13 -20.7657 2.00000
14 -20.7292 2.00000
15 -20.7255 2.00000
16 -20.6880 2.00000
17 -20.6536 2.00000
18 -20.6453 2.00000
19 -20.5868 2.00000
20 -20.5198 2.00000
21 -20.4801 2.00000
22 -20.4504 2.00000
23 -15.9511 2.00000
24 -11.7317 2.00000
25 -11.7247 2.00000
26 -11.1138 2.00000
27 -11.0885 2.00000
28 -10.8827 2.00000
29 -10.8413 2.00000
30 -10.7235 2.00000
31 -10.7135 2.00000
32 -10.6440 2.00000
33 -10.5277 2.00000
34 -10.4620 2.00000
35 -10.4143 2.00000
36 -10.2526 2.00000
37 -10.1987 2.00000
38 -10.1822 2.00000
39 -10.1450 2.00000
40 -9.6529 2.00000
41 -9.6207 2.00000
42 -9.5781 2.00000
43 -9.4954 2.00000
44 -9.4604 2.00000
45 -9.3617 2.00000
46 -9.3022 2.00000
47 -9.2984 2.00000
48 -9.2419 2.00000
49 -9.1896 2.00000
50 -8.6033 2.00000
51 -8.5682 2.00000
52 -8.5480 2.00000
53 -8.3538 2.00000
54 -8.3458 2.00000
55 -8.2699 2.00000
56 -8.1775 2.00000
57 -7.9506 2.00000
58 -7.8304 2.00000
59 -7.6695 2.00000
60 -7.4486 2.00000
61 -7.4412 2.00000
62 -7.3724 2.00000
63 -7.3509 2.00000
64 -7.2451 2.00000
65 -7.2237 2.00000
66 -6.9876 2.00000
67 -6.8733 2.00000
68 -6.7848 2.00000
69 -6.7562 2.00000
70 -6.6508 2.00000
71 -6.5897 2.00000
72 -6.5344 2.00000
73 -6.5012 2.00000
74 -6.4000 2.00000
75 -6.2672 2.00000
76 -5.9899 2.00000
77 -5.9259 2.00000
78 -5.8831 2.00000
79 -5.8388 2.00000
80 -5.7931 2.00000
81 -5.7372 2.00000
82 -5.7154 2.00000
83 -5.6289 2.00000
84 -5.5747 2.00000
85 -5.5198 2.00000
86 -5.4613 2.00000
87 -5.4012 2.00000
88 -5.3603 2.00000
89 -5.3366 2.00000
90 -5.2880 2.00000
91 -5.2788 2.00000
92 -5.2422 2.00000
93 -5.1866 2.00000
94 -5.1321 2.00000
95 -5.1125 2.00000
96 -5.0832 2.00000
97 -5.0300 2.00000
98 -4.9049 2.00000
99 -4.8882 2.00000
100 -4.8601 2.00000
101 -4.8503 2.00000
102 -4.8036 2.00000
103 -4.7901 2.00000
104 -4.7711 2.00000
105 -4.6933 2.00000
106 -4.6490 2.00000
107 -4.5774 2.00000
108 -4.5536 2.00000
109 -4.5257 2.00000
110 -4.4563 2.00000
111 -4.4394 2.00000
112 -4.4143 2.00000
113 -4.3678 2.00000
114 -4.3439 2.00000
115 -4.2385 2.00000
116 -4.2168 2.00000
117 -4.1848 2.00000
118 -4.1485 2.00000
119 -4.0980 2.00000
120 -4.0706 2.00000
121 -3.9666 2.00000
122 -3.9517 2.00000
123 -3.8708 2.00000
124 -3.8334 2.00000
125 -3.7980 2.00000
126 -3.7337 2.00000
127 -3.7230 2.00000
128 -3.6968 2.00000
129 -3.5817 2.00000
130 -3.5341 2.00000
131 -3.3575 2.00000
132 -3.3313 2.00000
133 -3.2825 2.00000
134 -3.2551 2.00000
135 -3.2324 2.00000
136 -3.1631 2.00000
137 -3.1575 2.00000
138 -2.9942 2.00000
139 -2.9834 2.00000
140 -2.9787 2.00000
141 -2.9327 2.00000
142 -2.9127 2.00000
143 -2.8003 2.00000
144 -2.7623 2.00000
145 -2.5961 2.00000
146 -2.5170 2.00000
147 -2.3328 2.00000
148 -2.2355 2.00000
149 -2.2323 2.00000
150 -2.1174 2.00000
151 -2.1122 2.00000
152 -2.0606 2.00000
153 -2.0514 2.00000
154 -1.9445 2.00000
155 -1.9441 2.00000
156 -1.8507 2.00000
157 -1.8240 2.00000
158 -1.8183 2.00000
159 -1.7502 2.00000
160 -1.7464 2.00000
161 -1.6222 2.00000
162 -1.5950 2.00000
163 -1.4704 2.00002
164 -0.7446 0.61434
165 0.4739 -0.00000
166 0.4798 -0.00000
167 0.9447 -0.00000
168 0.9479 -0.00000
169 1.6305 -0.00000
170 1.6603 -0.00000
171 1.7147 -0.00000
172 1.7197 -0.00000
173 1.7340 -0.00000
174 1.7511 -0.00000
175 1.8905 -0.00000
176 1.8960 -0.00000
177 2.0826 -0.00000
178 2.0937 -0.00000
179 2.2932 -0.00000
180 2.3047 -0.00000
181 2.3527 -0.00000
182 2.3683 -0.00000
183 2.4625 -0.00000
184 2.4680 -0.00000
185 2.4816 -0.00000
186 2.4934 -0.00000
187 2.5078 -0.00000
188 2.5140 -0.00000
189 2.6981 -0.00000
190 2.7035 -0.00000
191 2.7327 -0.00000
192 2.7416 -0.00000
193 2.9107 -0.00000
194 2.9332 -0.00000
195 3.4295 -0.00000
196 3.4379 -0.00000
197 3.5154 -0.00000
198 3.5271 -0.00000
199 3.5881 -0.00000
200 3.6010 -0.00000
201 3.6157 -0.00000
202 3.6252 -0.00000
203 3.7204 -0.00000
204 3.7363 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1617 2.00000
2 -24.8883 2.00000
3 -24.4603 2.00000
4 -24.3252 2.00000
5 -22.7593 2.00000
6 -21.6036 2.00000
7 -21.5935 2.00000
8 -21.4653 2.00000
9 -21.0871 2.00000
10 -21.0863 2.00000
11 -21.0851 2.00000
12 -21.0833 2.00000
13 -20.8938 2.00000
14 -20.8587 2.00000
15 -20.7091 2.00000
16 -20.6463 2.00000
17 -20.6248 2.00000
18 -20.6188 2.00000
19 -20.6074 2.00000
20 -20.5974 2.00000
21 -20.5078 2.00000
22 -20.3123 2.00000
23 -15.9517 2.00000
24 -12.0113 2.00000
25 -11.9778 2.00000
26 -11.3678 2.00000
27 -11.3332 2.00000
28 -10.7376 2.00000
29 -10.6812 2.00000
30 -10.3551 2.00000
31 -10.2704 2.00000
32 -10.2375 2.00000
33 -10.2336 2.00000
34 -10.1652 2.00000
35 -10.0969 2.00000
36 -10.0694 2.00000
37 -10.0551 2.00000
38 -10.0289 2.00000
39 -9.9821 2.00000
40 -9.9558 2.00000
41 -9.9436 2.00000
42 -9.6375 2.00000
43 -9.5987 2.00000
44 -9.5600 2.00000
45 -9.5407 2.00000
46 -9.2520 2.00000
47 -9.2315 2.00000
48 -9.1899 2.00000
49 -9.1299 2.00000
50 -8.7432 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28407.01198-33847.99033 27909.62088 124.83520 -100.38828 -89.99396
Hartree 32840.26747-27560.36801 31892.97415 104.17031 -110.70412 -63.50265
E(xc) -1327.83456 -1329.22983 -1327.32221 0.15949 -0.05560 -0.13434
Local -65499.09612 57132.83617-64027.95152 -243.96102 218.73793 137.75893
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Kinetic 4561.10847 4553.80207 4504.16445 15.98534 -10.47774 9.45791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4029401 -17.4950383 -19.9255101 -0.0831761 -1.2748088 -0.9104256
in kB -3.3539713 -13.3269713 -15.1784007 -0.0633600 -0.9710948 -0.6935232
external PRESSURE = -10.6197811 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.621E+03 0.503E+02 -.496E+02 -.642E+03 -.565E+02 0.236E+02 0.209E+02 0.626E+01 0.316E-04 0.490E-03 0.143E-03
0.262E+02 0.622E+03 -.501E+02 -.501E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.648E+01 -.302E-04 -.193E-03 -.604E-03
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0.263E+02 0.622E+03 0.506E+02 -.502E+02 -.643E+03 -.570E+02 0.239E+02 0.209E+02 0.639E+01 0.459E-06 -.633E-03 -.178E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.205E+02 -.590E+01 0.196E-04 0.764E-04 0.605E-03
0.430E+02 -.314E+03 0.487E+02 -.708E+02 0.314E+03 -.276E+02 0.278E+02 -.656E+00 -.211E+02 0.403E-05 -.488E-03 0.297E-04
-.471E+02 -.443E+03 -.236E+02 0.693E+02 0.464E+03 0.295E+02 -.221E+02 -.211E+02 -.582E+01 0.581E-04 -.253E-03 0.723E-05
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.619E+01 -.713E-04 0.425E-03 0.155E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.647E+01 -.584E-04 -.232E-03 -.624E-03
-.455E+02 -.448E+03 0.595E+01 0.679E+02 0.468E+03 -.124E+02 -.225E+02 -.207E+02 0.645E+01 0.349E-05 -.363E-03 -.250E-03
-.613E+01 -.201E+03 -.114E+02 0.507E+01 0.197E+03 -.646E+01 0.105E+01 0.431E+01 0.179E+02 -.761E-04 -.309E-03 0.302E-04
0.262E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.640E+01 -.130E-03 -.744E-03 -.171E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.597E+01 0.305E-04 0.571E-04 0.595E-03
0.400E+02 -.857E+02 0.310E+02 -.451E+02 0.866E+02 -.355E+02 0.509E+01 -.912E+00 0.449E+01 0.109E-03 -.153E-03 0.704E-04
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.825E+00 -.466E+01 -.111E-03 0.627E-04 -.281E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.531E+01 0.868E+00 0.470E+01 -.593E-04 -.502E-04 -.420E-04
0.419E+02 -.855E+02 -.290E+02 -.470E+02 0.866E+02 0.335E+02 0.513E+01 -.109E+01 -.444E+01 0.156E-03 -.124E-03 -.100E-03
0.504E+02 -.116E+03 -.409E+01 -.569E+02 0.122E+03 0.193E+01 0.610E+01 -.553E+01 0.214E+01 0.123E-03 -.171E-03 0.448E-04
-.416E+02 0.109E+03 -.309E+02 0.469E+02 -.110E+03 0.356E+02 -.530E+01 0.863E+00 -.470E+01 -.137E-03 -.706E-04 -.171E-03
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.861E+00 0.464E+01 -.434E-05 0.360E-04 0.892E-04
-.340E+02 -.115E+03 0.234E+02 0.395E+02 0.121E+03 -.237E+02 -.552E+01 -.582E+01 0.185E+00 0.106E-03 0.736E-05 0.135E-04
0.374E+02 -.824E+02 0.293E+02 -.425E+02 0.834E+02 -.337E+02 0.512E+01 -.932E+00 0.440E+01 0.189E-03 -.101E-03 0.128E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.833E+00 -.467E+01 -.220E-04 0.556E-04 0.379E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.868E+00 0.470E+01 -.661E-04 -.508E-04 -.483E-04
0.347E+02 -.853E+02 -.334E+02 -.397E+02 0.863E+02 0.378E+02 0.504E+01 -.102E+01 -.444E+01 0.130E-03 -.128E-03 -.152E-03
-.417E+02 0.109E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.322E-04 -.745E-04 -.899E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.838E+00 0.465E+01 0.145E-04 0.336E-04 0.644E-04
0.162E+02 -.127E+03 -.201E+02 -.165E+02 0.132E+03 0.203E+02 0.225E+00 -.543E+01 -.186E+00 0.588E-04 -.266E-03 0.966E-05
0.246E+02 -.470E+03 -.352E+02 -.259E+02 0.471E+03 0.366E+02 0.129E+01 -.217E+00 -.128E+01 0.800E-04 -.278E-03 0.600E-04
-.210E+03 -.754E+03 -.615E+02 0.251E+03 0.767E+03 0.545E+02 -.415E+02 -.137E+02 0.695E+01 -.548E-03 -.238E-03 0.625E-04
-.198E+02 -.755E+03 0.343E+03 0.275E+02 0.772E+03 -.387E+03 -.767E+01 -.176E+02 0.441E+02 0.258E-03 -.841E-03 0.884E-03
0.444E+02 -.785E+03 -.333E+03 -.538E+02 0.801E+03 0.376E+03 0.950E+01 -.169E+02 -.433E+02 -.856E-04 0.195E-04 0.214E-03
0.194E+03 -.743E+03 0.464E+02 -.233E+03 0.755E+03 -.388E+02 0.389E+02 -.120E+02 -.780E+01 0.838E-03 -.885E-03 0.296E-03
0.117E+03 -.844E+03 -.171E+03 -.121E+03 0.857E+03 0.176E+03 0.414E+01 -.132E+02 -.593E+01 0.986E-03 0.262E-03 -.858E-04
-.178E+03 -.745E+03 0.260E+03 0.184E+03 0.745E+03 -.268E+03 -.592E+01 0.420E+00 0.811E+01 0.699E-03 -.393E-04 -.306E-03
-----------------------------------------------------------------------------------------------
-.669E+02 0.115E+02 0.126E+02 -.568E-13 -.193E-11 0.000E+00 0.669E+02 -.115E+02 -.126E+02 0.361E-02 -.847E-02 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50097 7.77839 0.68285 0.002110 -0.007638 -0.004156
6.50398 9.75405 4.81822 0.009258 0.001381 0.019223
0.75333 7.77549 2.09038 0.001610 -0.000668 0.010799
0.75489 9.70345 3.44502 0.007413 0.009616 -0.006914
6.55739 13.70981 4.73061 0.015468 0.025310 0.026918
0.79684 13.61364 3.33559 -0.034464 -0.006754 -0.035077
6.50567 11.60997 0.70855 0.029407 0.052560 -0.036642
6.47497 5.80785 4.79159 0.001616 0.002039 0.002214
0.76312 11.60854 2.09076 0.001874 0.025402 0.022789
0.72661 5.78897 3.40244 0.001621 0.001227 -0.002635
2.54393 16.65807 5.73263 0.064058 -0.044423 0.012479
6.50428 7.79244 6.11853 -0.002104 -0.001282 -0.009031
6.50658 9.71549 10.17627 0.002120 0.010889 0.012136
0.75634 7.80337 7.51857 0.004452 0.013091 0.008564
0.76225 9.78239 8.80611 0.007069 0.030949 -0.026698
6.50609 13.60812 10.28281 0.012453 0.008289 0.033789
0.76305 13.71321 8.92452 0.070119 0.373088 -0.158218
6.51454 11.75238 6.09050 0.002038 0.003116 0.036546
6.47532 5.78761 10.21595 -0.001271 0.000023 0.003185
0.75930 11.78189 7.51151 0.006166 -0.036987 -0.024210
0.72831 5.80964 8.83127 0.001023 0.001882 -0.001924
2.66966 7.77786 0.68333 -0.002299 -0.004690 -0.004085
2.67449 9.75138 4.81385 -0.011443 0.030320 0.038270
4.58554 7.77841 2.08980 -0.002638 -0.012862 0.006671
4.59174 9.70416 3.44530 -0.009349 0.017167 -0.011097
2.71767 13.68447 4.70701 -0.026650 -0.033947 -0.006520
4.64081 13.63988 3.34956 0.038301 -0.025606 -0.051975
2.68678 11.60771 0.72057 -0.011611 0.003418 -0.009435
2.64332 5.80183 4.78989 0.001123 0.009771 0.004512
4.60202 11.62291 2.11039 0.013881 0.021986 -0.013526
4.55941 5.79226 3.40230 0.000393 -0.002843 -0.000335
2.67031 7.78771 6.11706 0.002986 0.019763 -0.017743
2.67869 9.71808 10.18166 -0.003910 -0.002251 0.004244
4.58693 7.79785 7.51504 -0.001276 0.004008 0.013433
4.59191 9.77317 8.80260 -0.007038 -0.005892 -0.011925
2.66967 13.59484 10.30266 0.047662 -0.021313 0.058525
4.57434 13.67529 8.92083 0.015775 -0.015731 0.035956
2.67849 11.75056 6.09682 -0.008676 -0.027804 0.023873
2.64349 5.78699 10.21709 0.002451 -0.000548 0.001269
4.59804 11.76127 7.50435 -0.016205 -0.033845 -0.021909
4.55910 5.80630 8.83099 0.002477 0.004146 -0.005474
4.58178 16.70110 8.04918 0.005812 -0.044769 0.043357
2.74322 15.03698 5.63696 -0.101592 -0.142626 0.100617
0.85624 14.93216 2.29189 -0.003303 0.006200 0.020047
2.55891 4.50366 5.86483 0.003026 0.001277 -0.003321
0.64103 4.48038 2.34006 0.001806 -0.006201 0.004377
2.77758 14.91014 0.50524 -0.005394 -0.005926 -0.007209
0.98257 15.17879 8.16394 0.258420 -0.679566 0.272655
2.55764 4.48152 0.44564 0.002476 -0.006541 -0.003152
0.64335 4.52304 7.74292 0.003142 -0.008193 0.004756
6.53775 15.04883 5.70095 -0.026895 -0.082492 -0.024846
4.70732 14.93936 2.28746 -0.000833 0.008557 0.017653
6.38943 4.51107 5.86805 0.001846 -0.004653 -0.003676
4.47489 4.48421 2.33938 0.001839 -0.007816 0.003786
6.60476 14.92814 0.48359 -0.002876 0.015886 -0.004859
4.55595 15.06382 8.04952 -0.014611 -0.077522 0.030374
6.39033 4.48256 0.44491 0.001221 -0.008063 -0.003527
4.47388 4.51735 7.74521 0.003707 -0.005966 0.005078
0.09197 15.03104 1.63789 -0.006953 -0.021499 0.009536
7.15034 4.42610 6.51957 0.001312 0.002541 -0.000255
1.40020 4.39033 1.68901 0.000991 0.001899 -0.000750
2.01037 15.03352 1.14989 -0.000633 0.006397 0.005878
0.26573 15.78480 7.92929 -0.436863 0.234816 -0.019019
7.14891 4.39298 1.09694 0.001657 0.001527 0.001012
1.40564 4.43287 7.09376 0.001784 -0.000181 -0.002029
7.23177 15.74152 5.65573 -0.035102 0.036343 -0.048831
3.93423 15.04084 1.64282 -0.004201 -0.005997 0.019505
3.31906 4.41787 6.51683 0.002475 0.004345 0.000509
5.23344 4.39403 1.68756 0.001990 0.002390 -0.000695
5.84138 15.04290 1.13759 -0.005899 -0.002991 -0.007759
3.31680 4.39253 1.09690 0.001577 0.001742 0.002292
5.23562 4.43039 7.09484 0.001672 0.000848 -0.000756
3.42513 18.39623 6.99932 -0.057907 -0.407024 0.030829
3.47383 17.31793 6.95458 -0.053683 -0.096217 0.096544
6.13077 17.09086 7.81612 -0.122040 0.000743 -0.039685
2.77788 17.19745 4.24885 0.009498 0.128216 0.053647
4.27940 17.23286 9.52734 0.050913 -0.040222 0.014018
0.95782 16.92708 5.98271 0.071735 -0.029700 -0.169231
3.41410 19.86938 7.03586 0.283752 0.230175 -0.399078
4.39893 19.37221 5.62586 -0.059859 0.615908 0.086343
-----------------------------------------------------------------------------------
total drift: 0.009604 -0.007266 -0.013148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1295493533 eV
energy without entropy= -444.0917963938 energy(sigma->0) = -444.11696503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.926 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.922 0.165 1.792
6 0.710 0.924 0.151 1.786
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.628 0.951 0.479 2.059
12 0.725 0.926 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.711 0.923 0.151 1.786
17 0.705 0.916 0.160 1.781
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.933 0.062 1.718
26 0.704 0.920 0.171 1.795
27 0.711 0.922 0.152 1.785
28 0.726 0.940 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.928 0.153 1.791
37 0.703 0.920 0.172 1.796
38 0.725 0.917 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.483 2.065
43 1.236 2.977 0.005 4.218
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.943 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.005 0.000 0.138
74 0.963 2.262 0.007 3.232
75 1.472 3.752 0.005 5.229
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.471 3.755 0.005 5.231
79 1.499 3.575 0.002 5.076
80 1.502 3.553 0.002 5.056
--------------------------------------------------
tot 61.82 110.37 5.00 177.19
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 816.218
User time (sec): 814.214
System time (sec): 2.004
Elapsed time (sec): 816.312
Maximum memory used (kb): 1599152.
Average memory used (kb): N/A
Minor page faults: 180554
Major page faults: 0
Voluntary context switches: 8954